 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CC(C)C1C(C(=O)C(C(O)C(CCc1ccc(C)c(O)c1C(=O)[O-])C)C)CC)( CC)C1OC(C)C(O)(CC1)CC |
| InChI: | InChI=1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/p-1/t19-,21+,22-,23+,25+,26+,28+,31-,33-,34-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.6834 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.79 g/mol | logS: -5.95289 | SlogP: 4.50749 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108258 | Sterimol/B1: 2.43786 | Sterimol/B2: 4.62551 | Sterimol/B3: 7.74628 | |||
| Sterimol/B4: 8.17844 | Sterimol/L: 22.0484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 911.495 | Positive charged surface: 607.322 | Negative charged surface: 304.173 | Volume: 604.75 | |||
| Hydrophobic surface: 636.072 | Hydrophilic surface: 275.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
